N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C25H30ClN3O4S — CID 74906928

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 74906928) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 74906928
• Molecular Formula: C25H30ClN3O4S
• Molecular Weight: 504.05 g/mol
• Exact Mass: 503.16
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: CCN(CC)CCN(C(=O)C=Cc1cc(OC)c(OC)c(OC)c1)c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C25H30ClN3O4S/c1-6-28(7-2)12-13-29(25-27-19-10-9-18(26)16-22(19)34-25)23(30)11-8-17-14-20(31-3)24(33-5)21(15-17)32-4/h8-11,14-16H,6-7,12-13H2,1-5H3
• InChIKey: SGRAXIBAIOMFJB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.05
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 74906928) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is CCN(CC)CCN(C(=O)C=Cc1cc(OC)c(OC)c(OC)c1)c1nc2ccc(Cl)cc2s1.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The InChIKey is SGRAXIBAIOMFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4S/c1-6-28(7-2)12-13-29(25-27-19-10-9-18(26)16-22(19)34-25)23(30)11-8-17-14-20(31-3)24(33-5)21(15-17)32-4/h8-11,14-16H,6-7,12-13H2,1-5H3.

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 504.05 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 74906928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).